6-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]pyridine-3-carboxylic acid

C13H18N2O4S2 — CID 79612844

IUPAC6-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]pyridine-3-carboxylic acid
SMILESCS(=O)(=O)N1CCCC(CSc2ccc(C(=O)O)cn2)C1
InChIInChI=1S/C13H18N2O4S2/c1-21(18,19)15-6-2-3-10(8-15)9-20-12-5-4-11(7-14-12)13(16)17/h4-5,7,10H,2-3,6,8-9H2,1H3,(H,16,17)
InChIKeyCHTXFHWWBXIBNE-UHFFFAOYSA-N
MW330.43 g/mol
LogP1.54
Rot. Bonds5

About 6-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]pyridine-3-carboxylic acid

6-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 79612844) has the molecular formula C13H18N2O4S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 6-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]pyridine-3-carboxylic acid
PubChem CID79612844
Molecular FormulaC13H18N2O4S2
Molecular Weight330.43 g/mol
Exact Mass330.07
IUPAC Name6-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]pyridine-3-carboxylic acid
SMILESCS(=O)(=O)N1CCCC(CSc2ccc(C(=O)O)cn2)C1
InChIInChI=1S/C13H18N2O4S2/c1-21(18,19)15-6-2-3-10(8-15)9-20-12-5-4-11(7-14-12)13(16)17/h4-5,7,10H,2-3,6,8-9H2,1H3,(H,16,17)
InChIKeyCHTXFHWWBXIBNE-UHFFFAOYSA-N
XLogP1.54
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1-methylsulfonylpiperidin-3-yl)methyl]-6-oxopyridine-3-carboxylic acid
CID 79611507
1-[4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]phenyl]ethanol
CID 79620069
4-[3-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazin-2-yl]benzoic acid
CID 110112210
3-[5-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-pyridinyl]benzoic acid
CID 110112138
1-(4-aminophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 116548748
4-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]benzoic acid
CID 119182615
6-[(5-oxopyrrolidin-2-yl)methylsulfanyl]pyridine-3-carboxylic acid
CID 107528996
3-(2,2-dimethylpropyl)-1-methylsulfonylpiperidine
CID 59148098
4-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline
CID 79613120
4-[5-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]-2-pyridinyl]benzoic acid
CID 124939693
(2R)-2-amino-3-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]butanoic acid
CID 106442246
4,5-dimethyl-2-[[(3R)-1-methylsulfonylpiperidin-3-yl]methylsulfanyl]-1,3-thiazole
CID 97031226

Frequently Asked Questions

What is the IUPAC name of 6-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]pyridine-3-carboxylic acid (CID 79612844) is 6-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]pyridine-3-carboxylic acid is CS(=O)(=O)N1CCCC(CSc2ccc(C(=O)O)cn2)C1.
What is the InChIKey of 6-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]pyridine-3-carboxylic acid?
The InChIKey is CHTXFHWWBXIBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S2/c1-21(18,19)15-6-2-3-10(8-15)9-20-12-5-4-11(7-14-12)13(16)17/h4-5,7,10H,2-3,6,8-9H2,1H3,(H,16,17).
What are the key properties of 6-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]pyridine-3-carboxylic acid?
6-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 330.43 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 79612844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).